CID 3076153

130365-37-6

Structural Information

Molecular Formula
C8H9N2O4PS
SMILES
CNP1(=S)OCC2=C(O1)C=CC(=C2)[N+](=O)[O-]
InChI
InChI=1S/C8H9N2O4PS/c1-9-15(16)13-5-6-4-7(10(11)12)2-3-8(6)14-15/h2-4H,5H2,1H3,(H,9,16)
InChIKey
RFCZOEAGRJVOQW-UHFFFAOYSA-N
Compound name
N-methyl-6-nitro-2-sulfanylidene-4H-1,3,2lambda5-benzodioxaphosphinin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.00208 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.00936 145.4
[M+Na]+ 282.99130 152.0
[M-H]- 258.99480 150.2
[M+NH4]+ 278.03590 162.2
[M+K]+ 298.96524 147.9
[M+H-H2O]+ 242.99934 141.7
[M+HCOO]- 305.00028 168.3
[M+CH3COO]- 319.01593 188.7
[M+Na-2H]- 280.97675 153.6
[M]+ 260.00153 145.9
[M]- 260.00263 145.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.